5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one

C17H35NO3 — CID 172602784

IUPAC5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
SMILESCCCNCCOC(C)(C)CCOC(C)(C)CCC(C)=O
InChIInChI=1S/C17H35NO3/c1-7-11-18-12-14-21-17(5,6)10-13-20-16(3,4)9-8-15(2)19/h18H,7-14H2,1-6H3
InChIKeyJQTVXMVXTHZWID-UHFFFAOYSA-N
MW301.47 g/mol
LogP3.34
Rot. Bonds13

About 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one

5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one (PubChem CID 172602784) has the molecular formula C17H35NO3 and a molecular weight of 301.47 g/mol. Its IUPAC name is 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one.

Molecular Properties

Compound Name5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
PubChem CID172602784
Molecular FormulaC17H35NO3
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Name5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
SMILESCCCNCCOC(C)(C)CCOC(C)(C)CCC(C)=O
InChIInChI=1S/C17H35NO3/c1-7-11-18-12-14-21-17(5,6)10-13-20-16(3,4)9-8-15(2)19/h18H,7-14H2,1-6H3
InChIKeyJQTVXMVXTHZWID-UHFFFAOYSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
CID 123941511
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
CID 88565171
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]acetamide;propane
CID 144742441
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
4-[2-[4-(2-butoxyethylamino)-2-methylbutan-2-yl]oxyethoxy]pentan-2-one
CID 166127058
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
5-methyl-5-[3-methyl-3-(methylamino)butoxy]nonan-2-one
CID 123202958
(3-methoxy-3-methylbutyl) 2-(propylamino)acetate
CID 106665959

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one?
The IUPAC name of 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one (CID 172602784) is 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one.
What is the SMILES notation for 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one?
The canonical SMILES for 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one is CCCNCCOC(C)(C)CCOC(C)(C)CCC(C)=O.
What is the InChIKey of 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one?
The InChIKey is JQTVXMVXTHZWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3/c1-7-11-18-12-14-21-17(5,6)10-13-20-16(3,4)9-8-15(2)19/h18H,7-14H2,1-6H3.
What are the key properties of 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one?
5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one has a molecular weight of 301.47 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one is sourced from PubChem (CID 172602784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).